MineralsCloud / qhaLinks
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
☆30Updated 4 months ago
Alternatives and similar repositories for qha
Users that are interested in qha are comparing it to the libraries listed below
Sorting:
- Semiemperical quasiharmonic thermal elasticity☆20Updated last year
- Julia codes to play with Phonons☆24Updated 6 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Updated 5 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆22Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 weeks ago
- ☆13Updated 7 years ago
- Tutorial files for alamode☆12Updated 10 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- A python project for quasi-harmonic properties calculations☆9Updated 7 years ago
- D3Q + thermal2☆26Updated 2 weeks ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- TDEP Tutorials☆30Updated 3 weeks ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆23Updated 5 years ago
- Band structure unfolding made easy!☆53Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆32Updated 2 years ago
- Interfacial Phonon code☆27Updated 2 years ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 6 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆19Updated 2 weeks ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- A framework to treat strongly correlated materials using beyond-DFT methods☆24Updated 4 years ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆13Updated this week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- ☆19Updated 6 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago